text stringlengths 7 1.26k | source stringclasses 1
value | num_tokens int64 5 682 |
|---|---|---|
CC(NC(=O)c1ccnn1C1CCCC1)C1=CCN(C)CC1 | unichem_smiles | 27 |
Cc1ccccc1-c1cc(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)c2cnn(C(C)C)c2n1 | unichem_smiles | 50 |
c1c[nH]c(CNc2nccc3sccc23)n1 | unichem_smiles | 21 |
COc1ccc(Cl)cc1C(=O)CCC(O)=Nc1cccc(C)n1 | unichem_smiles | 27 |
CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc2n[nH]c(C)c12 | unichem_smiles | 59 |
[N-]=[N+]=NCC(O)C(O)C1=CC=CC(F)(F)C1Cl | unichem_smiles | 31 |
C(CCCN1CCSCC1)CCN1CCSCC1 | unichem_smiles | 17 |
CCn1c(SC(C)C(O)=Nc2cccnc2Cl)nnc1-c1cccs1 | unichem_smiles | 30 |
COc1ccc(C(CO)N(C)C(=O)c2cnn(Cc3ccccc3)c2C)cc1 | unichem_smiles | 36 |
CCNCC(C)(C)CN(C)c1ccccc1OC | unichem_smiles | 18 |
CC1CCCC(N=C(O)CN2CCN(Cc3cc4ccccc4nc3O)CC2)C1 | unichem_smiles | 32 |
CCc1ccc(CC)c(C(=O)CSc2nnc(O)n2CC2CCCO2)c1 | unichem_smiles | 32 |
CC1(C)CC(c2ccccc2Cl)CC(C)(C)C1 | unichem_smiles | 22 |
CCCC1C(C(C)C)CNN1CC(F)F | unichem_smiles | 17 |
NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.NN.O=C(CC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1.O=C(Cl)c1ccc(Cl)s1.O=C1c2ccccc2C(=O)C1C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 | unichem_smiles | 144 |
CCCC(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2)CC1 | unichem_smiles | 32 |
[H]/N=C1/[C@H](C#N)C2=C(CCCCC2)[C@@H](c2ccccc2)[C@]1(C#N)C(=O)OCC | unichem_smiles | 51 |
CCOC(=O)C(CCC(=O)O)NSc1c(C)noc1C | unichem_smiles | 26 |
N#CC1CC(F)(F)CN1C(O)=NC(Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 | unichem_smiles | 56 |
COc1ccc2nc(CSCCn3c(=O)oc4cccnc43)sc2c1 | unichem_smiles | 26 |
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(OC)c1O | unichem_smiles | 44 |
COC[C@](N)(CSCCNC(C)=N)C(=O)O.Cl.Cl | unichem_smiles | 26 |
CCC(C)N1CCN(c2ccc(C(O)=NCCCCCCCCCCCCCCCCCCI)cn2)CC1 | unichem_smiles | 30 |
CCN(C(=O)CCCc1cccs1)[C@@H]1CCN(c2ccccc2)C1=O | unichem_smiles | 33 |
CC(C)CNCC(C)CN(C)C1CCCCCC1 | unichem_smiles | 18 |
CC(C)Oc1ccccc1N=C(O)C1CCC(C(O)=NCc2cccnc2)CC1 | unichem_smiles | 33 |
CC1(C)CCC(=O)c2cc(-c3ccc(C=O)o3)ccc21 | unichem_smiles | 27 |
CCOc1ccc(-c2nc(CN3CCN(C(=O)C=Cc4ccc(OC)cc4)CC3)c(C)o2)cc1 | unichem_smiles | 44 |
CCCCCCCCCCCCCCCC(=O)N(C(=O)c1ccccc1Br)c1ccc(N(C)C)cc1 | unichem_smiles | 34 |
COc1cscc1CCOC(=O)C1=C(C)N=C(S)NC1CF | unichem_smiles | 28 |
C[C@@H]1CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)CC1 | unichem_smiles | 37 |
CC1(C)SCCC1CN=[N+]=[N-] | unichem_smiles | 17 |
COc1ccc(CCN(C)C(=O)c2cnc3c(c2)c(O)nc(=O)n3C2CC2)cc1OC | unichem_smiles | 44 |
COc1ccc(CCN=C(NCc2cccs2)NCc2nnc(C)n2C)c(Cl)c1 | unichem_smiles | 35 |
C[C@@H](Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1O | unichem_smiles | 26 |
CC(C)C(N=C(O)Cc1ccccc1)C(=O)N1CCN(C(=O)C2CCCCC2)C(C)C1 | unichem_smiles | 46 |
CCCCC(NC(=N)O)C(O)=NC(CC(C)C)c1ccccc1C | unichem_smiles | 28 |
CCN(CCN=C(O)c1cc(Cl)c(COc2cnc(C3CC3)c(Cl)c2)cc1F)S(=O)(=O)N(C)C | unichem_smiles | 53 |
CC.CC1CCC1.CCC#N.CCCN(C)C(=O)N1CCNCC1.N=C/C(=C\N)c1nc[nH]c2nccc1-2.[HH] | unichem_smiles | 56 |
OC(=Nc1ccc(Oc2cccc(Br)c2)nc1)N(Cc1cccnc1)CC1CCCO1 | unichem_smiles | 35 |
COc1ccc(COC[C@H](O)CN=C(O)c2ccc(OC(C)C)nc2)cc1 | unichem_smiles | 35 |
COC(=O)c1ccc(Cl)cc1OC(=O)c1cccc(-c2nnc(C)o2)c1 | unichem_smiles | 35 |
CCOc1ccccc1N=C(O)C1CCCN1C(=O)C1CCN(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2C)CC1 | unichem_smiles | 55 |
O=CN1CCC[C@H]2[C@@H]1[C@H]1CC[C@H]2N2CCC3=C([NH2+]c4ccccc43)[C@H]12 | unichem_smiles | 52 |
Cc1ccc(N(c2ccccc2)c2cccc(-c3nc4ccccc4n3C)c2)cc1 | unichem_smiles | 33 |
CCOc1ccc(-c2cn3nc(COc4ccc(Cl)cc4Cl)n4c3c2CCCC4)cc1 | unichem_smiles | 34 |
CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.CCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2C2=CC=C=C[C-]21.CCC1(CC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3nc4ccccc4s3)cc21.[Au+].[Au].[Cl-] | unichem_smiles | 179 |
O=S(CCCC(O)=NC1CCCCC1O)c1ccc(Br)cc1 | unichem_smiles | 23 |
CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1)c1ccc(OC)cc1 | unichem_smiles | 50 |
COc1cc(C=CC(=O)N(c2ccc(F)cc2)C(C)C)ccc1OCC#N | unichem_smiles | 35 |
CCC(=O)Nc1ccc(NC(=O)N2CCN(c3cccc(O)c3)CC2)cc1 | unichem_smiles | 34 |
CCCC1CCCCN1C1Cc2ccccc2C1NC | unichem_smiles | 16 |
COC(=O)c1ccc2c(c1)nc(-c1ccc(O)cc1)n2C1CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc4ccccc4c3)cc1)n2C1CCCCC1.O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)N=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc4ccccc4c3)cc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc4ccccc4c3)cc1)n2C1CCCCC1 | unichem_smiles | 189 |
Cc1cc(=NC(=O)C2CSc3ncc(C)c(=O)n3C2)c2ccccc2[nH]1 | unichem_smiles | 41 |
COc1cc2c(cc1OC)CC(CC1CCN(CC3=CCCC=C3)CC1)C(C)C2 | unichem_smiles | 35 |
C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(CC)ccc21 | unichem_smiles | 46 |
COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CN=C(O)[C@H]1C[C@@H](F)CN1S(=O)(=O)c1cccc(F)c1 | unichem_smiles | 59 |
COc1c[nH]c(CN(C)CCCC2C(C)NNC2C)cc1=O | unichem_smiles | 29 |
CC(Nc1ccc(Cl)cc1Br)c1nccn1C | unichem_smiles | 20 |
Cn1cc(C(=O)N2CCN3C(=O)c4ccncc4[C@]32c2ccc(Cl)cc2)c(C(F)(F)F)n1 | unichem_smiles | 52 |
NNCc1ccc(Br)cc1C(F)(F)F | unichem_smiles | 17 |
COc1cc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Br)c1O | unichem_smiles | 41 |
[B]C(O)(c1ccc(N(C)C(C)=O)cc1)C1CCN(C)CC1 | unichem_smiles | 33 |
CC(C(=O)O)c1ccc(C[C@@H](C)NC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(CO)c2)cc1 | unichem_smiles | 63 |
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H](F)[C@H](F)C(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H](F)[C@@H](F)C(F)F | unichem_smiles | 109 |
CC(C)CCOCCN=C(O)N1CC(Oc2ccc(C#N)cc2)C1 | unichem_smiles | 31 |
Cc1ccccc1COCC1(CP(=O)(OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CC1 | unichem_smiles | 62 |
CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(=O)N5CCCC5)cs4)C3)C(C)C12.[Na+] | unichem_smiles | 60 |
COc1cc(OC)c(N=C(O)C2CCN(C(C)=O)C2)cc1Cl | unichem_smiles | 32 |
Cc1cccc(N=C(O)COCC(O)=Nc2nccs2)c1 | unichem_smiles | 26 |
CCOCC1CCCN(C(O)=Nc2cccc(-n3ccnn3)c2)C1 | unichem_smiles | 27 |
CC(C)(C)N1C(=O)C2C(C(=O)O)C3C=CC2(O3)C1C(O)=NC1CCCCC1 | unichem_smiles | 45 |
COC(=O)C(COC(C)CC(C)C)NC(C)C | unichem_smiles | 24 |
O=C(CNC(c1ccc(F)cc1)C1CCC1)N1CC(O)=Nc2ccccc21 | unichem_smiles | 33 |
COc1ccc(-c2[nH+]nc(-c3ccc[nH+]c3N3CCN(c4ccccc4C)CC3)o2)cc1 | unichem_smiles | 44 |
CC(O)[C@@H](N=C(O)CCCNc1ccccn1)C(O)=NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1 | unichem_smiles | 58 |
CCC1(C)c2cc(F)cc(F)c2-c2n(cc[n+]2C)[C@@]1(C)C/C=C(C)\C(=C(\C)OF)c1ccncc1 | unichem_smiles | 60 |
C/C(=N\NC(=N)S)C1=CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C | unichem_smiles | 66 |
COc1ccc(CCNCC(=O)Nc2ccc(N3CCCCCC3)cc2)cc1OC | unichem_smiles | 29 |
CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O | unichem_smiles | 98 |
OC1(Cc2ccc(Br)cc2C(F)(F)F)CC1 | unichem_smiles | 22 |
C=CCNS(=O)(=O)c1ccc(C(=O)OCc2csc([N+](=O)[O-])c2)cc1 | unichem_smiles | 40 |
O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccccc3)nc(C3=IC(Nc4ccccc4)=NC=C3)c2-c2ccc(I)cc2)O1 | unichem_smiles | 62 |
CCOC(=O)CN(CC1CC1)Cn1ncc2cc(C(=O)OC)ccc21 | unichem_smiles | 30 |
CCc1cnc(C(C)NCCCCC(=N)NO)s1 | unichem_smiles | 21 |
O=C(O)CC(=CC(=O)C(=O)O)C(=O)O | unichem_smiles | 27 |
Cc1ccccc1Oc1nc(S(C)(=O)=O)ncc1C(=O)N(C)Cc1cc(Cl)cc(Cl)c1.O=C(OO)c1cccc(Cl)c1 | unichem_smiles | 60 |
O=C(c1cc2cccnn2c1)N1CCC[C@H](C(=O)N2CCOCC2)C1 | unichem_smiles | 36 |
CCN(CC)CCCCCCC1(CCCCCCN(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCOCC3(CC)COC3)(CCCCCCOCC3(CC)COC3)c3cc(-c5ccccc5)ccc3-4)cc21 | unichem_smiles | 86 |
CNCc1ccc(C(C)(C)F)c(Br)c1 | unichem_smiles | 20 |
Cc1ccc(Cl)cc1S(=O)(=O)N1CC(N=C(O)C2CCC2)C1 | unichem_smiles | 34 |
O=C1CCCCN1CCCN=C(O)N1CCCC2(CCCCC2)CC1 | unichem_smiles | 25 |
CO[C@H]1C[C@@H](Nc2cc(F)ccc2N)C1 | unichem_smiles | 26 |
COc1ccc(O[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1 | unichem_smiles | 32 |
Cl.c1ccc2c(c1)ccc1[nH]c3c(ncc4[nH]c5ccccc5c43)c12 | unichem_smiles | 38 |
O=C1CCCC(c2cccnc2)C1 | unichem_smiles | 14 |
O=C1CC(C(O)=NCc2cc3ccccc3[nH]2)CN1c1ccc2c(c1)OCCO2 | unichem_smiles | 39 |
Cn1cnc(S(=O)(=O)NCC(O)=NCc2nc3ccc(F)cc3[nH]2)c1 | unichem_smiles | 38 |
CN=C(O)c1cccc(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2)c1 | unichem_smiles | 57 |
CC(C)N=C(O)CN(C)Cc1ccc(OCc2ccccc2)cc1O | unichem_smiles | 29 |
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